Information card for entry 7026109

Structure parameters

• Formula: C29.5 H26.5 Cl1.5 N2 O2.5 P Pd
• Calculated formula: C27.5 H21.5 Cl1.5 N2 O2 P Pd
• SMILES: [Pd]123N(C(=O)C[N]2=Cc2c([P]1(c1ccccc1)c1ccccc1)cccc2)c1ccccc1O3.C(Cl)(Cl)Cl
• Title of publication: Flexible kappa4-PNN'O-tetradentate ligands: synthesis, complexation and structural studies.
• Authors of publication: Durran, Sean E.; Elsegood, Mark R. J.; Hammond, Shelly R.; Smith, Martin B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 30
• Pages of publication: 7136 - 7146
• a: 14.29 ± 0.0009 Å
• b: 24.1029 ± 0.0016 Å
• c: 17.0697 ± 0.0011 Å
• α: 90°
• β: 110.625 ± 0.0013°
• γ: 90°
• Cell volume: 5502.5 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0973
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1643
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No